5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine

C23H24N6O — CID 68953561

IUPAC5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
SMILESCc1cc(-c2c(N)nc(-c3ccc4ccccc4c3)nc2NC2CCOCC2)n[nH]1
InChIInChI=1S/C23H24N6O/c1-14-12-19(29-28-14)20-21(24)26-22(27-23(20)25-18-8-10-30-11-9-18)17-7-6-15-4-2-3-5-16(15)13-17/h2-7,12-13,18H,8-11H2,1H3,(H,28,29)(H3,24,25,26,27)
InChIKeyMLMUAKBDJNKSMN-UHFFFAOYSA-N
MW400.49 g/mol
LogP4.17
Rot. Bonds4

About 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine

5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine (PubChem CID 68953561) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
PubChem CID68953561
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine
SMILESCc1cc(-c2c(N)nc(-c3ccc4ccccc4c3)nc2NC2CCOCC2)n[nH]1
InChIInChI=1S/C23H24N6O/c1-14-12-19(29-28-14)20-21(24)26-22(27-23(20)25-18-8-10-30-11-9-18)17-7-6-15-4-2-3-5-16(15)13-17/h2-7,12-13,18H,8-11H2,1H3,(H,28,29)(H3,24,25,26,27)
InChIKeyMLMUAKBDJNKSMN-UHFFFAOYSA-N
XLogP4.17
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine (CID 68953561) is 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine is Cc1cc(-c2c(N)nc(-c3ccc4ccccc4c3)nc2NC2CCOCC2)n[nH]1.
What is the InChIKey of 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
The InChIKey is MLMUAKBDJNKSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c1-14-12-19(29-28-14)20-21(24)26-22(27-23(20)25-18-8-10-30-11-9-18)17-7-6-15-4-2-3-5-16(15)13-17/h2-7,12-13,18H,8-11H2,1H3,(H,28,29)(H3,24,25,26,27).
What are the key properties of 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine?
5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine has a molecular weight of 400.49 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-yl-4-N-(oxan-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 68953561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).